ARL researchers win RDA for software development

Dr. John K. Brennan, Dr. Sergey Izvekov and Dr. DeCarlos Taylor were recognized by the Department of the Army with a 2012 Army Research and Development Achievement Award for their work titled, "Atomistic and Sub-Grain Modeling of Energetic Materials."

The team of researchers developed a hierarchical computational capability software that can simulate materials at multiple length scales.

Speaking on behalf of the team, Brennan, a research chemical engineer in ARL's Energetic Materials Science Branch, at Aberdeen Proving Ground explained the new technology.

"We developed software that is capable of simulating the behavior of materials at micro- and meso- length scales. The software is based on first-principles methodologies, providing the most accurate predictions possible." Brennan continued by adding "the collaboration was that each team member contributed different components of the link scales in the computational regimes. Now we have a complete package, which allows us to simulate most materials where our current emphasis has been for energetic materials."

Commenting on the impact this body of work could have on the Army S&T community, Brennan stated, "We expect the impact will be across the board and will have a wide range of applications, since most practical materials have a dependency on microstructure. It's a general computational capability so it's essentially applicable to most materials used in the Army such as polymeric materials, ceramics, and metals. Necessary changes to make this particular technology applicable to the aforementioned materials are still being developed."

Although the idea of multiscale is quite popular in the research community, it was a capability that was, at one point, unavailable at ARL. "Through collaborative efforts developed within the team, we worked with other team leaders and program managers and were able to identify a gap in our research capability. From there, we embarked on filling that technology gap at ARL," said team member Taylor, a research chemist in ARL's Energetic Materials Science Branch.

Taylor believes this technology has other applications that will also have beneficial impacts on commercial industries.

"This is kind of a general capability that would impact the entire research community. Everyone is trying to do multiscale modeling and most are having the same issues. We are working on novel ways to overcome those issues, which can be used by the Army, the pharmaceutical industry, and / or any technology area where modeling is being used to develop new materials. Essentially, all can technically use our method and our capability," stated Taylor.

When asked how this capability could impact the operational Army and the Warfighter, Brennan added, "The software can be used to design better performing materials for the Soldier, thereby avoiding costly and time-consuming trial-and-error approaches that are currently being used."

Brennan, Izvekov, and Taylor were thrilled to have received the recognition by the Army for their collaborative work stating, "It is very satisfying to know that our work will positively impact the Army and the Soldier. Without the collaborative part of this project, the results would have likely never happened."

The next step for the team is to continue refining the developed capabilities and removing some of the approximations. "We want to remove all empiricism from what we are doing and base everything purely off the physics and mathematics of the problem," said Taylor. He concluded with "What we are doing is intimately tied to computing power and as the computational power increases, we can do more and more in terms of our modeling as well."